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3,4-Difluorobenzylamine
CAS: 72235-53-1 | C7H7F2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
72235-53-1
Molecular Formula:
C7H7F2N
Molecular Weight:
143.136 g/mol
Names and Synonyms:
3,4-Difluorobenzylamine
Benzenemethanamine, 3,4-difluoro-
3,4-Difluorobenzenemethanamine
3,4-Difluorobenzylamine
[(3,4-Difluorophenyl)methyl]amine
1-(3,4-Difluorophenyl)methanamine
(3,4-Difluorophenyl)methanamine
Identifiers:
SMILES:
NCc1ccc(F)c(F)c1
InChI:
InChI=1S/C7H7F2N/c8-6-2-1-5(4-10)3-7(6)9/h1-3H,4,10H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 143.136 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 143.054655664 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.02 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.4235 | RDKit |
| molecular_mass | 143.14 g/mol | Legacy Database |
| cas-canonical-smile | FC1=CC=C(C=C1F)CN None | Legacy Database |
| cas-inchi | InChI=1S/C7H7F2N/c8-6-2-1-5(4-10)3-7(6)9/h1-3H,4,10H2 None | Legacy Database |
| cas-inchi-key | InChIKey=PHLZUDXEBCQHKM-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3,4-Difluorobenzylamine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.24940000000001 | RDKit |
